CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13349_p7 (11090)

Formula C₁₉H₂₂N₃O

MW 308.4

InChIKey LCAAMXMULMCKLJ-DVDYHKMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 1.1318

PSA 39.33

MR 95.2927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.19235

PM7_Total_Energy_ev -3477.11835

PM7_Electronic_Energy_ev -27537.46902

PM7_Dipole_Debye 14.45298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 342.57

PM7_COSMO_Volue_cubic_ang 386.75

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -7.863

PM7_Electronigativity_ev 7.863

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 8.010724151334543

OPENEYE_Name 2-(4-benzyl-1-oxo-phthalazin-2-yl)ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C

InChI 1/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC19H22N3O/h21H/q+1

InChI_3D 1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,4,5,2,3,8,9,6,7,19,18,17,12,10,11,13,14,20,22,21,23/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s12s13;;s18;d13;s14s18s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;6.5714,1.6427,0;6.9371,3.0088,0;2.6037,-1.4989,0;4.3394,1.5081,0;5.2053,2.0084,0;3.4748,.0022,0;3.4735,1.0079,0;6.0712,2.5086,0;2.5985,2.5124,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.1385,1.3926,0;7.0043,1.8928,0;6.8215,1.2098,0;7.1872,2.5759,0;6.6869,3.4418,0;7.37,3.259,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.5895,1.0752,0;4.0893,1.9411,0;5.4554,1.5754,0;4.9552,2.4413,0;5.8211,2.9415,0;

Duplicates DB13349_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.sdf

Formula	C₁₉H₂₂N₃O
MW	308.4
InChIKey	LCAAMXMULMCKLJ-DVDYHKMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	1.1318
PSA	39.33
MR	95.2927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.19235
PM7_Total_Energy_ev	-3477.11835
PM7_Electronic_Energy_ev	-27537.46902
PM7_Dipole_Debye	14.45298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	342.57
PM7_COSMO_Volue_cubic_ang	386.75
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-7.863
PM7_Electronigativity_ev	7.863
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	8.010724151334543
OPENEYE_Name	2-(4-benzyl-1-oxo-phthalazin-2-yl)ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
InChI	1/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC19H22N3O/h21H/q+1
InChI_3D	1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,4,5,2,3,8,9,6,7,19,18,17,12,10,11,13,14,20,22,21,23/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s12s13;;s18;d13;s14s18s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;6.5714,1.6427,0;6.9371,3.0088,0;2.6037,-1.4989,0;4.3394,1.5081,0;5.2053,2.0084,0;3.4748,.0022,0;3.4735,1.0079,0;6.0712,2.5086,0;2.5985,2.5124,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.1385,1.3926,0;7.0043,1.8928,0;6.8215,1.2098,0;7.1872,2.5759,0;6.6869,3.4418,0;7.37,3.259,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.5895,1.0752,0;4.0893,1.9411,0;5.4554,1.5754,0;4.9552,2.4413,0;5.8211,2.9415,0;
Duplicates	DB13349_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p7.sdf